N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442588
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c25-18(17-13-16(22-23-17)15-3-7-20-8-4-15)21-19(5-1-2-6-19)14-24-9-11-26-12-10-24/h3-4,7-8,13H,1-2,5-6,9-12,14H2,(H,21,25)(H,22,23)
• InChIKey: YJEZIYPSBYOCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(morpholin-4-ylmethyl)cyclopentyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.332529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19677046
• LogD (pH = 7.4): 1.0557559
• Log P: 1.1657652
• 摩尔折射率: 99.6017 cm^3
• 极化性: 39.20433 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.96
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5