N-(cyclopropylmethyl)-1-ethyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 364585
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCSCC1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2CC)C(=O)N1CCSCC1)CC1CC1
• InChI: InChI=1S/C21H34N4OS/c1-3-9-24(15-16-5-6-16)17-7-8-19-18(14-17)20(22-25(19)4-2)21(26)23-10-12-27-13-11-23/h16-17H,3-15H2,1-2H3
• InChIKey: XJGKJOUBGBSCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-ethyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-ethyl-N-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-ethyl-N-propyl-3-(4-thiomorpholinylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.4672235
• LogD (pH = 7.4): 0.36033443
• Log P: 3.0011988
• 摩尔折射率: 125.6945 cm^3
• 极化性: 43.449192 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4