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

• ChemBase编号: 429867
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCCC1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCCN1CCCC1
• InChI: InChI=1S/C24H26N6O3/c31-23(25-9-12-29-10-1-2-11-29)18-14-27-30(22(18)16-3-4-16)24-26-8-7-19(28-24)17-5-6-20-21(13-17)33-15-32-20/h5-8,13-14,16H,1-4,9-12,15H2,(H,25,31)
• InChIKey: VJYHFALNMUJSEG-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-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474267
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.052767493
• LogD (pH = 7.4): 1.7213491
• Log P: 2.5927382
• 摩尔折射率: 123.4394 cm^3
• 极化性: 47.774284 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.61
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7