N-cyclopropyl-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 543326
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-24-19-9-8-17(22-16-6-7-16)12-18(19)20(23-24)21(26)25-11-10-14-4-2-3-5-15(14)13-25/h2-5,16-17,22H,6-13H2,1H3
• InChIKey: DCGKOFURBHOGOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopropyl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclopropyl-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6876442
• LogD (pH = 7.4): 0.4792671
• Log P: 2.4702027
• 摩尔折射率: 114.2099 cm^3
• 极化性: 38.92565 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3