1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-(cyclopropylmethyl)-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 766895
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C23H25N5O3/c1-3-10-27(13-16-4-5-16)22(29)18-12-25-28(15(18)2)23-24-9-8-19(26-23)17-6-7-20-21(11-17)31-14-30-20/h6-9,11-12,16H,3-5,10,13-14H2,1-2H3
• InChIKey: BEABWFIRVLJFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-(cyclopropylmethyl)-5-methyl-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-(cyclopropylmethyl)-5-methyl-N-propylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-(cyclopropylmethyl)-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6281013
• LogD (pH = 7.4): 3.6281104
• Log P: 3.6281104
• 摩尔折射率: 116.7972 cm^3
• 极化性: 45.1331 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.63
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5