N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 664293
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC1CN(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5OS/c25-18(17-13-6-3-8-14(13)22-23-17)20-12-5-4-10-24(11-12)19-21-15-7-1-2-9-16(15)26-19/h1-2,7,9,12H,3-6,8,10-11H2,(H,20,25)(H,22,23)
• InChIKey: FSAIVEXRTDZDAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.030424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7087183
• LogD (pH = 7.4): 3.7091742
• Log P: 3.7091808
• 摩尔折射率: 102.534 cm^3
• 极化性: 39.11592 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3