3-[4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 466994
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)CCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H21N5O2/c22-15(23)4-6-21-9-11(7-17-21)8-20-5-3-14-13(10-20)16(19-18-14)12-1-2-12/h7,9,12H,1-6,8,10H2,(H,18,19)(H,22,23)
• InChIKey: ZOUTXDFJLCSMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-{4-[(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7121377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9855908
• LogD (pH = 7.4): -2.1534042
• Log P: -1.9878448
• 摩尔折射率: 97.8763 cm^3
• 极化性: 32.404022 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -3.91
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6