4-chloro-1,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 666965
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nn(c(c1Cl)C)C)Cc1ccncc1
• InChI: InChI=1S/C18H24ClN5O/c1-13-16(19)17(21-23(13)3)18(25)24(12-14-4-8-20-9-5-14)15-6-10-22(2)11-7-15/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: BUJZOFVDVAUBAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4280729
• LogD (pH = 7.4): 0.4433479
• Log P: 1.4221615
• 摩尔折射率: 111.3225 cm^3
• 极化性: 37.811375 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4