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

• ChemBase编号: 622008
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCOC(C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C24H34N4O2/c1-17(2)30-14-6-12-25-20-9-10-22-21(15-20)23(26-27(22)3)24(29)28-13-11-18-7-4-5-8-19(18)16-28/h4-5,7-8,17,20,25H,6,9-16H2,1-3H3
• InChIKey: VALMTFCKVXWPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(propan-2-yloxy)propyl]-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)-N-(3-isopropoxypropyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(3-isopropoxypropyl)-1-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): -0.40619507
• LogD (pH = 7.4): 0.5309841
• Log P: 2.7910054
• 摩尔折射率: 132.075 cm^3
• 极化性: 45.871723 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6