1,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 497636
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(c(n(nc1)C)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cnn(c2C)C)CC1
• InChI: InChI=1S/C16H27N5O/c1-13-14(10-18-20(13)3)15(22)17-11-16(4-5-16)12-21-8-6-19(2)7-9-21/h10H,4-9,11-12H2,1-3H3,(H,17,22)
• InChIKey: WVWDRZUUXJXAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)pyrazole-4-carboxamide
• 别名: 1,5-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.770066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6411002
• LogD (pH = 7.4): -0.870835
• Log P: 0.10865664
• 摩尔折射率: 99.9779 cm^3
• 极化性: 33.51384 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.34
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5