N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 846508
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(ncc(c1)CN(C(=O)CCc1n[nH]c2c1CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H25N5O/c1-25(14-16-13-22-26(15-16)17-7-3-2-4-8-17)21(27)12-11-20-18-9-5-6-10-19(18)23-24-20/h2-4,7-8,13,15H,5-6,9-12,14H2,1H3,(H,23,24)
• InChIKey: IQSFSDNLLSUSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9004862
• LogD (pH = 7.4): 2.900709
• Log P: 2.9007118
• 摩尔折射率: 107.3338 cm^3
• 极化性: 40.69954 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6