1-({1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole

• ChemBase编号: 426675
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C1(C(=O)N2Cc3c(n[nH]c3CC2)c2cc(OC)ccc2)(CC1)Cn1nccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H23N5O2/c1-28-16-5-2-4-15(12-16)19-17-13-25(11-6-18(17)23-24-19)20(27)21(7-8-21)14-26-10-3-9-22-26/h2-5,9-10,12H,6-8,11,13-14H2,1H3,(H,23,24)
• InChIKey: AZOUIHSSAKJFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)-1H-pyrazole
• IUPAC传统名: 1-({1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclopropyl}methyl)pyrazole
• 别名: 3-(3-methoxyphenyl)-5-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0268204
• LogD (pH = 7.4): 2.027033
• Log P: 2.0270357
• 摩尔折射率: 117.4592 cm^3
• 极化性: 41.48068 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.36
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5