N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 585851
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c20-17(25)11-24-9-15(12-6-7-12)16(10-24)22-19(26)14-8-21-23-18(14)13-4-2-1-3-5-13/h8,12-13,15-16H,1-7,9-11H2,(H2,20,25)(H,21,23)(H,22,26)/t15-,16+/m1/s1
• InChIKey: KPBCPOCKXLLKSI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.312293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48856577
• LogD (pH = 7.4): 0.8470075
• Log P: 0.98169106
• 摩尔折射率: 99.7705 cm^3
• 极化性: 38.09162 Å^3
• 极化表面积: 104.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.17
• 极化表面积: 104.11 Å^2