1-(cyclopropylmethyl)-N-ethyl-5-(thiolan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 794306
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c12c(nn(c1CCN(C2)C1CCSC1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C1CSCC1)CC1CC1
• InChI: InChI=1S/C17H26N4OS/c1-2-18-17(22)16-14-10-20(13-6-8-23-11-13)7-5-15(14)21(19-16)9-12-3-4-12/h12-13H,2-11H2,1H3,(H,18,22)
• InChIKey: VNGMTBHULHOWPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68749255
• LogD (pH = 7.4): 0.95157987
• Log P: 1.3080357
• 摩尔折射率: 106.837 cm^3
• 极化性: 36.1631 Å^3
• 极化表面积: 50.16 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: 1.37
• LOG S: -4.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4