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

• ChemBase编号: 834577
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1(c(c(cn1)C(=O)NCCC(C)C)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: CC(CCNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H23N5O3/c1-13(2)6-8-22-20(27)16-11-24-26(14(16)3)21-23-9-7-17(25-21)15-4-5-18-19(10-15)29-12-28-18/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H,22,27)
• InChIKey: IGHAKLGWMARLDM-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]-5-methyl-N-(3-methylbutyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-methyl-N-(3-methylbutyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-methyl-N-(3-methylbutyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590953
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3554356
• LogD (pH = 7.4): 3.3554447
• Log P: 3.355445
• 摩尔折射率: 109.1081 cm^3
• 极化性: 42.179268 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.38
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5