5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 661443
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C21H21N5O2/c1-3-10-22-20(27)17-13-24-26(19(17)14-7-8-14)21-23-11-9-18(25-21)15-5-4-6-16(12-15)28-2/h3-6,9,11-14H,1,7-8,10H2,2H3,(H,22,27)
• InChIKey: DXTBPVVJOYRRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-5-cyclopropyl-1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.496014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1186342
• LogD (pH = 7.4): 3.118641
• Log P: 3.1186411
• 摩尔折射率: 107.7383 cm^3
• 极化性: 41.260834 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.5
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6