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

• ChemBase编号: 617104
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-26-21-11-10-19(24-18-8-4-5-9-18)14-20(21)22(25-26)23(28)27-13-12-16-6-2-3-7-17(16)15-27/h2-3,6-7,18-19,24H,4-5,8-15H2,1H3
• InChIKey: QMOGXDAXYJTGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopentyl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclopentyl-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): 0.13979821
• LogD (pH = 7.4): 0.8341553
• Log P: 3.35934
• 摩尔折射率: 123.4119 cm^3
• 极化性: 42.61017 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: 2.59
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3