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

• ChemBase编号: 695900
• 分子式: C30H37N5O
• 平均质量: 483.64768
• 单一同位素质量: 483.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H37N5O/c1-33-28-12-11-26(31-25-14-16-34(17-15-25)20-22-7-3-2-4-8-22)19-27(28)29(32-33)30(36)35-18-13-23-9-5-6-10-24(23)21-35/h2-10,25-26,31H,11-21H2,1H3
• InChIKey: QROIQXWFJDKDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzyl-4-piperidinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2865399
• LogD (pH = 7.4): 0.9517146
• Log P: 3.7559175
• 摩尔折射率: 157.0624 cm^3
• 极化性: 55.58605 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: 2.96
• LOG S: -5.64
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5