1-methyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 496202
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)9-10-20-15-7-8-17-16(13-15)18(21-22(17)3)19(24)23-11-5-4-6-12-23/h14-15,20H,4-13H2,1-3H3
• InChIKey: IPDUXYRDEZDAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-N-(3-methylbutyl)-3-(1-piperidinylcarbonyl)-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): -0.513448
• LogD (pH = 7.4): 0.24366502
• Log P: 2.7015607
• 摩尔折射率: 109.6407 cm^3
• 极化性: 37.431595 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4