4-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 390146
• 分子式: C16H22ClN5O
• 平均质量: 335.83178
• 单一同位素质量: 335.15128803
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2n(C)nc(c2Cl)C)CC1)C
• InChI: InChI=1S/C16H22ClN5O/c1-10-7-11(2)22(19-10)9-16(5-6-16)8-18-15(23)14-13(17)12(3)20-21(14)4/h7H,5-6,8-9H2,1-4H3,(H,18,23)
• InChIKey: PFUNSGFAUDGRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.344835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2562124
• LogD (pH = 7.4): 1.2592207
• Log P: 1.2592596
• 摩尔折射率: 112.7664 cm^3
• 极化性: 33.875423 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.61
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5