3-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 783533
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNC(=O)c2[nH]nc(c2)C2CC2)nc2c1CCCC2
• InChI: InChI=1S/C17H21N5O/c1-10-12-4-2-3-5-13(12)20-16(19-10)9-18-17(23)15-8-14(21-22-15)11-6-7-11/h8,11H,2-7,9H2,1H3,(H,18,23)(H,21,22)
• InChIKey: AZUSLWZGQVPGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708974
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8506812
• LogD (pH = 7.4): 1.8488659
• Log P: 1.8509357
• 摩尔折射率: 88.0262 cm^3
• 极化性: 32.601856 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.75
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4