1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 316250
• 分子式: C29H41N5O
• 平均质量: 475.66874
• 单一同位素质量: 475.33111096
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(NCC1(CCCC1)N1CCCCC1)CC2)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H41N5O/c1-32-26-12-11-24(30-21-29(14-5-6-15-29)34-16-7-2-8-17-34)19-25(26)27(31-32)28(35)33-18-13-22-9-3-4-10-23(22)20-33/h3-4,9-10,24,30H,2,5-8,11-21H2,1H3
• InChIKey: BHFMOGDFCJVXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-{[1-(1-piperidinyl)cyclopentyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0290245
• LogD (pH = 7.4): 1.3300309
• Log P: 4.1521196
• 摩尔折射率: 153.4626 cm^3
• 极化性: 54.463562 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.88
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5