1-(cyclopropylmethyl)-N-ethyl-5-(9H-fluoren-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 736792
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(c3c(C2)cccc3)cc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CC1CC1
• InChI: InChI=1S/C27H30N4O/c1-2-28-27(32)26-24-17-30(12-11-25(24)31(29-26)16-18-7-8-18)15-19-9-10-23-21(13-19)14-20-5-3-4-6-22(20)23/h3-6,9-10,13,18H,2,7-8,11-12,14-17H2,1H3,(H,28,32)
• InChIKey: NRIFXMONEHFZFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-ethyl-5-(9H-fluoren-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-ethyl-5-(9H-fluoren-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-ethyl-5-(9H-fluoren-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.11798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3088226
• LogD (pH = 7.4): 3.8818417
• Log P: 4.1614895
• 摩尔折射率: 140.5233 cm^3
• 极化性: 49.90215 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5