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

• ChemBase编号: 643940
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H21N5O4/c1-25(8-9-27)20(28)15-11-23-26(19(15)13-2-3-13)21-22-7-6-16(24-21)14-4-5-17-18(10-14)30-12-29-17/h4-7,10-11,13,27H,2-3,8-9,12H2,1H3
• InChIKey: VIMVNXVZNMFCTQ-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-cyclopropyl-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-hydroxyethyl)-N-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(2-hydroxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7018633
• LogD (pH = 7.4): 1.7018701
• Log P: 1.7018702
• 摩尔折射率: 109.0683 cm^3
• 极化性: 42.091618 Å^3
• 极化表面积: 102.6 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: 8
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.78
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 6