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

• ChemBase编号: 542110
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc(ccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cccc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N5O/c1-17-6-5-9-21(27-17)15-26-20-10-11-23-22(14-20)24(28-29(23)2)25(31)30-13-12-18-7-3-4-8-19(18)16-30/h3-9,20,26H,10-16H2,1-2H3
• InChIKey: VXFVVSWWLNMGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(6-methylpyridin-2-yl)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-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -5.89
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06708332
• LogD (pH = 7.4): 1.7865747
• Log P: 2.7242808
• 摩尔折射率: 133.5237 cm^3
• 极化性: 46.431683 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4