1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 443153
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C30H33N5O2/c36-24-12-17-34(18-13-24)30(37)29-26-21-33(20-23-10-15-31-27-9-5-4-8-25(23)27)16-14-28(26)35(32-29)19-11-22-6-2-1-3-7-22/h1-10,15,24,36H,11-14,16-21H2
• InChIKey: KTICYTLULWIFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[1-(2-phenylethyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0164688
• LogD (pH = 7.4): 2.6385906
• Log P: 2.9708552
• 摩尔折射率: 156.9272 cm^3
• 极化性: 56.497543 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.96
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6