N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 492432
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)CCc1c2c(n[nH]1)CCCC2)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)CCc1[nH]nc2c1CCCC2)C)C
• InChI: InChI=1S/C19H29N5O/c1-5-24-14(4)19(13(3)23-24)12(2)20-18(25)11-10-17-15-8-6-7-9-16(15)21-22-17/h12H,5-11H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: GYXSAHISHPNKKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.272191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.120637
• LogD (pH = 7.4): 2.123357
• Log P: 2.1233916
• 摩尔折射率: 111.8874 cm^3
• 极化性: 37.55884 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6